
 CHEMBL3798728

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.5415   -0.2964    0.2519 C   0  0  0  0  0
    2.1925    0.6860   -0.8380 C   0  0  0  0  0
    3.1240    1.7618   -0.7081 O   0  0  0  0  0
    4.3011    1.2767   -0.0272 C   0  0  0  0  0
    4.0599   -0.1975    0.2941 C   0  0  0  0  0
    4.6493   -0.6799    1.6259 C   0  0  0  0  0
    5.7424    0.1711    2.1114 N   0  0  0  0  0
    5.3709    1.5262    2.2079 C   0  0  0  0  0
    5.8517    2.3225    3.2517 C   0  0  0  0  0
    5.5276    3.6789    3.3148 C   0  0  0  0  0
    4.7508    4.2569    2.3140 C   0  0  0  0  0
    4.3126    3.4826    1.2407 C   0  0  0  0  0
    4.6229    2.1170    1.1795 C   0  0  0  0  0
    5.1468   -2.1187    1.5078 C   0  0  0  0  0
    4.2951   -3.1854    1.8410 C   0  0  0  0  0
    4.7315   -4.5095    1.7280 C   0  0  0  0  0
    6.0306   -4.7737    1.2755 C   0  0  0  0  0
    6.8886   -3.7261    0.9263 C   0  0  0  0  0
    6.4412   -2.4067    1.0368 C   0  0  0  0  0
    6.4943   -6.1621    1.1663 N   0  0  0  0  0
    7.6600   -6.3542    0.7907 O   0  0  0  0  0
    5.6940   -7.0628    1.4580 O   0  0  0  0  0
    2.1752   -1.3055    0.0452 H   0  0  0  0  0
    2.1024    0.0413    1.1989 H   0  0  0  0  0
    1.1720    1.0683   -0.7512 H   0  0  0  0  0
    2.3185    0.2428   -1.8314 H   0  0  0  0  0
    5.1414    1.3719   -0.7266 H   0  0  0  0  0
    4.4520   -0.7868   -0.5481 H   0  0  0  0  0
    3.8761   -0.6712    2.4077 H   0  0  0  0  0
    6.1022   -0.1697    3.0012 H   0  0  0  0  0
    6.4786    1.8938    4.0284 H   0  0  0  0  0
    5.8938    4.2869    4.1375 H   0  0  0  0  0
    4.5088    5.3158    2.3533 H   0  0  0  0  0
    3.7465    3.9500    0.4376 H   0  0  0  0  0
    3.2832   -2.9932    2.1944 H   0  0  0  0  0
    4.0525   -5.3161    1.9968 H   0  0  0  0  0
    7.8989   -3.9138    0.5698 H   0  0  0  0  0
    7.1130   -1.5947    0.7587 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL3798728

>  <PubChem CID>
66553927

>  <Formula>
C17H16N2O3

>  <Molecular Weight>
296.326000

>  <IUPAC Name>
(3aS,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2C1C(NC3=CC=CC=C23)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CO[C@H]2[C@@H]1[C@H](NC3=CC=CC=C23)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H16N2O3/c20-19(21)12-7-5-11(6-8-12)16-14-9-10-22-17(14)13-3-1-2-4-15(13)18-16/h1-8,14,16-18H,9-10H2/t14-,16+,17+/m0/s1

>  <InChI Key>
DCYCWGRAMMIOGJ-USXIJHARSA-N

